N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C34H33FN6O — CID 145251883

About N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145251883) has the molecular formula C34H33FN6O and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145251883
• Molecular Formula: C34H33FN6O
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: COc1cc(C)cc(C2=CC=c3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3=C3CC23)c1
• InChI: InChI=1S/C34H33FN6O/c1-19-11-20(15-24(12-19)42-4)25-5-6-30-32(28-17-27(25)28)33(40-39-30)31-18-29-26(7-8-37-34(29)38-31)21-13-22(35)16-23(14-21)36-9-10-41(2)3/h5-8,11-16,18,27,36,39H,9-10,17H2,1-4H3,(H,37,38)
• InChIKey: VVRZGTVNIUSLBL-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 81.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145251883) is N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is COc1cc(C)cc(C2=CC=c3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3=C3CC23)c1.

What is the InChIKey of N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is VVRZGTVNIUSLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O/c1-19-11-20(15-24(12-19)42-4)25-5-6-30-32(28-17-27(25)28)33(40-39-30)31-18-29-26(7-8-37-34(29)38-31)21-13-22(35)16-23(14-21)36-9-10-41(2)3/h5-8,11-16,18,27,36,39H,9-10,17H2,1-4H3,(H,37,38).

What are the key properties of N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 560.68 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-[5-(3-methoxy-5-methylphenyl)-9,10-diazatricyclo[6.3.0.02,4]undeca-1,5,7,10-tetraen-11-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145251883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).